GENERAL INFO

Title: 000152797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 N 3 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -780.844804436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0113 -0.9567 -0.1219 3.1619

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2880 -110.3795 -94.9873 -6.1106 2.4175 5.5345

JOB |

Energies

Energy Value Units
SCF Done: -780.844775240 Eh
Zero-point correction 0.260074 Eh
Thermal correction to Energy 0.276440 Eh
Thermal correction to Enthalpy 0.277384 Eh
Thermal correction to Gibbs Free Energy 0.214716 Eh
Sum of electronic and zero-point Energies -780.584702 Eh
Sum of electronic and thermal Energies -780.568335 Eh
Sum of electronic and thermal Enthalpies -780.567391 Eh
Sum of electronic and thermal Free Energies -780.630059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0202 0.0859 -0.9312 3.1616

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0963 -93.8437 -111.7840 -3.2665 -5.5535 -3.5766

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